| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3 |
| Molar mass | 452.20079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14787 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.558484 |
| InChI | InChI=1/C25H30N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25H,3-4,19,26H2,1-2H3,(H,27,29)/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1748.802781 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)CC |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H30N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25H,3-4,19,26H2,1-2H3,(H,27,29) |
| Total Energy | -1748.773741 |
| Entropy | 3.270937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.772796 |
| Standard InChI Key | InChIKey=XPPKJOJSJRUBET-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[NH2]C([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)C[NH2]C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -1748.870319 |
| Thermal correction to Energy | 0.587525 |
| Thermal correction to Enthalpy | 0.588469 |
| Thermal correction to Gibbs energy | 0.490947 |
